REMARK Name = BDB000414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.194 -1.383 -1.301 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.633 -2.066 -2.478 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -0.445 -1.377 -3.207 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -1.405 -2.619 -2.872 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -2.535 -0.688 -1.709 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 -3.262 -1.534 -2.606 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -3.962 -0.992 -3.012 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -3.414 -0.253 -0.516 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -4.699 -1.063 -0.213 0.00 0.00 +0.080 C BRANCH 9 12 ATOM 10 N LIG 1 -5.292 0.459 1.641 0.00 0.00 -0.314 N ATOM 11 H LIG 1 -4.331 0.346 1.939 0.00 0.00 +0.149 HD ATOM 12 C LIG 1 -5.717 -0.153 0.485 0.00 0.00 +0.216 C ATOM 13 O LIG 1 -6.845 0.026 0.026 0.00 0.00 -0.276 OA BRANCH 10 14 ATOM 14 C LIG 1 -6.096 1.461 2.319 0.00 0.00 +0.119 C BRANCH 14 15 ATOM 15 C LIG 1 -5.697 2.913 1.978 0.00 0.00 +0.057 C ATOM 16 C LIG 1 -4.330 3.230 2.621 0.00 0.00 +0.022 C ATOM 17 C LIG 1 -6.743 3.871 2.575 0.00 0.00 +0.022 C BRANCH 15 21 ATOM 18 C LIG 1 -6.750 3.066 -1.698 0.00 0.00 +0.128 C ATOM 19 N LIG 1 -6.753 2.897 -0.265 0.00 0.00 -0.318 N ATOM 20 H LIG 1 -7.316 2.116 0.068 0.00 0.00 +0.148 HD ATOM 21 C LIG 1 -5.610 3.170 0.459 0.00 0.00 +0.220 C ATOM 22 O LIG 1 -4.594 3.622 -0.073 0.00 0.00 -0.275 OA ENDBRANCH 15 21 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 9 12 BRANCH 9 23 ATOM 23 C LIG 1 -4.569 -2.406 0.557 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -3.584 -2.406 1.725 0.00 0.00 +0.008 C ATOM 25 C LIG 1 -4.249 -3.574 -0.382 0.00 0.00 +0.008 C ENDBRANCH 9 23 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 26 ATOM 26 C LIG 1 -0.189 -0.369 -0.713 0.00 0.00 +0.025 C BRANCH 26 27 ATOM 27 C LIG 1 1.187 -0.857 -0.174 0.00 0.00 -0.003 C BRANCH 27 28 ATOM 28 C LIG 1 1.166 -1.726 1.123 0.00 0.00 -0.014 C ATOM 29 C LIG 1 0.697 -3.174 0.963 0.00 0.00 +0.007 C ATOM 30 C LIG 1 0.389 -1.052 2.259 0.00 0.00 +0.007 C ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 2.089 -1.435 -1.293 0.00 0.00 +0.039 C BRANCH 31 32 ATOM 32 C LIG 1 3.562 -1.461 -0.940 0.00 0.00 -0.043 A ATOM 33 C LIG 1 4.300 -0.269 -0.869 0.00 0.00 +0.053 A ATOM 34 C LIG 1 5.659 -0.287 -0.534 0.00 0.00 +0.162 A ATOM 35 C LIG 1 6.294 -1.509 -0.245 0.00 0.00 +0.162 A ATOM 36 C LIG 1 5.561 -2.696 -0.326 0.00 0.00 +0.049 A ATOM 37 C LIG 1 4.207 -2.672 -0.673 0.00 0.00 +0.007 A BRANCH 35 38 ATOM 38 O LIG 1 7.624 -1.435 0.086 0.00 0.00 -0.491 OA ATOM 39 C LIG 1 8.282 -2.647 0.429 0.00 0.00 +0.277 C ENDBRANCH 35 38 BRANCH 34 40 ATOM 40 O LIG 1 6.431 0.844 -0.425 0.00 0.00 -0.488 OA BRANCH 40 41 ATOM 41 C LIG 1 6.016 1.980 -1.181 0.00 0.00 +0.231 C BRANCH 41 42 ATOM 42 C LIG 1 7.160 2.988 -1.211 0.00 0.00 +0.069 C BRANCH 42 43 ATOM 43 C LIG 1 8.405 2.414 -1.884 0.00 0.00 +0.163 C BRANCH 43 44 ATOM 44 O LIG 1 9.402 3.423 -2.060 0.00 0.00 -0.383 OA ATOM 45 C LIG 1 10.169 3.654 -0.885 0.00 0.00 +0.193 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 34 40 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 21